MMsINC Database Search


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MMsINC code: MMs00939720

Type: Ionized
Formula: C₁₆H₁₆ClN₂O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)NC2CCCC2)cc1

InChI:

InChI=1/C16H17ClN2O3/c17-9-5-6-13-11(7-9)12(15(19-13)16(21)22)8-14(20)18-10-3-1-2-4-10/h5-7,10,19H,1-4,8H2,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.01924 kcal/mol

Physical Properties
Molecular Weight: 319.768 g/mol	logS: -3.95536	SlogP: 1.78607	Reactive groups: 0

Topological Properties
Globularity: 0.0773534	Sterimol/B1: 3.09222	Sterimol/B2: 4.36823	Sterimol/B3: 4.71504
Sterimol/B4: 5.48235	Sterimol/L: 14.9676

Surface and Volume Properties
Accessible surface: 527.243	Positive charged surface: 281.84	Negative charged surface: 241.113	Volume: 286.625
Hydrophobic surface: 411.763	Hydrophilic surface: 115.48

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00939719
CHEMDIV-ZINC04652878